methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate

C27H30ClFN8O4 — CID 59402094

IUPACmethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@H](CCC2CCNCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C27H30ClFN8O4/c1-41-27(40)34-22-7-5-20(15-21(22)29)32-26(39)23(6-2-17-10-12-30-13-11-17)33-25(38)9-3-18-14-19(28)4-8-24(18)37-16-31-35-36-37/h3-5,7-9,14-17,23,30H,2,6,10-13H2,1H3,(H,32,39)(H,33,38)(H,34,40)/b9-3+/t23-/m0/s1
InChIKeyYLJXOJPPBOKDMA-BSQRELMASA-N
MW585.04 g/mol
LogP3.55
Rot. Bonds10

About methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate

methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate (PubChem CID 59402094) has the molecular formula C27H30ClFN8O4 and a molecular weight of 585.04 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate
PubChem CID59402094
Molecular FormulaC27H30ClFN8O4
Molecular Weight585.04 g/mol
Exact Mass584.21
IUPAC Namemethyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@H](CCC2CCNCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C27H30ClFN8O4/c1-41-27(40)34-22-7-5-20(15-21(22)29)32-26(39)23(6-2-17-10-12-30-13-11-17)33-25(38)9-3-18-14-19(28)4-8-24(18)37-16-31-35-36-37/h3-5,7-9,14-17,23,30H,2,6,10-13H2,1H3,(H,32,39)(H,33,38)(H,34,40)/b9-3+/t23-/m0/s1
InChIKeyYLJXOJPPBOKDMA-BSQRELMASA-N
XLogP3.55
TPSA152.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.04
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate (CID 59402094) is methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate is COC(=O)Nc1ccc(NC(=O)[C@H](CCC2CCNCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.
What is the InChIKey of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate?
The InChIKey is YLJXOJPPBOKDMA-BSQRELMASA-N. The full InChI is InChI=1S/C27H30ClFN8O4/c1-41-27(40)34-22-7-5-20(15-21(22)29)32-26(39)23(6-2-17-10-12-30-13-11-17)33-25(38)9-3-18-14-19(28)4-8-24(18)37-16-31-35-36-37/h3-5,7-9,14-17,23,30H,2,6,10-13H2,1H3,(H,32,39)(H,33,38)(H,34,40)/b9-3+/t23-/m0/s1.
What are the key properties of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate?
methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate has a molecular weight of 585.04 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-piperidin-4-ylbutanoyl]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 59402094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).